1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 620937
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c12c(scc1CCNC(=O)C1CN(CC(=O)N)CCC1)CCCC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C18H27N3O2S/c19-17(22)11-21-9-3-4-13(10-21)18(23)20-8-7-14-12-24-16-6-2-1-5-15(14)16/h12-13H,1-11H2,(H2,19,22)(H,20,23)
• InChIKey: NGGDZGJIGHMNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.665763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21157613
• LogD (pH = 7.4): 1.4663746
• Log P: 1.8852316
• 摩尔折射率: 96.7354 cm^3
• 极化性: 37.09832 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.45
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6